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Article

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

1
Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy
2
Department of Chemistry, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway
*
Author to whom correspondence should be addressed.
Academic Editors: Demeter Tzeli and Stacey Wetmore
Molecules 2020, 25(24), 5853; https://doi.org/10.3390/molecules25245853
Received: 23 November 2020 / Revised: 4 December 2020 / Accepted: 7 December 2020 / Published: 11 December 2020
(This article belongs to the Special Issue Advances in Modeling of Chemical Reactions by QM/MM Calculations)
We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions. View Full-Text
Keywords: flavonoids; QM/MM; MD; QM/FQ; absorption spectrum; UV/Vis flavonoids; QM/MM; MD; QM/FQ; absorption spectrum; UV/Vis
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MDPI and ACS Style

Skoko, S.; Ambrosetti, M.; Giovannini, T.; Cappelli, C. Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study. Molecules 2020, 25, 5853. https://doi.org/10.3390/molecules25245853

AMA Style

Skoko S, Ambrosetti M, Giovannini T, Cappelli C. Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study. Molecules. 2020; 25(24):5853. https://doi.org/10.3390/molecules25245853

Chicago/Turabian Style

Skoko, Sulejman, Matteo Ambrosetti, Tommaso Giovannini, and Chiara Cappelli. 2020. "Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study" Molecules 25, no. 24: 5853. https://doi.org/10.3390/molecules25245853

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